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Chemical ID: 6509804
Chemical ID:
6509804
Name [?]:
N-(p-tolylsulfonyl)-1H-1,2,4-triazole-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NC(=O)c2nc[nH]n2
InChi [?]:
InChI=1/C10H10N4O3S/c1-7-2-4-8(5-3-7)18(16,17)14-10(15)9-11-6-12-13-9/h2-6H,1H3,(H,14,15)(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,16,2,5,14,12,15,17,18,11,13,9,10,8/E:(2,3)(4,5)(16,17)/CRV:18.6/rA:18nCCCCCCCSOONCOCNCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;d12;s12;s14;d15;s16;d14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N4O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50052 |
Area: | 427.391 |
Solvation: | -3.18424 |
Coulombic: | -38.3197 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.15 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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